REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ipj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNANKYNKIA NELIKIIGED NIISITHCAT RLRVMVKDRE IINDKKVEKV DATA SEQUENCE DEVKGVFFTS GQYQIILGTG IVNKVYAEVE KMGLKTLSKK EQDEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.576 174.600 -0.039 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 1 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 2 N N 0.852 119.525 118.700 -0.044 0.000 2.381 2 N HA 0.239 4.975 4.740 -0.007 0.000 0.241 2 N C 1.100 176.587 175.510 -0.038 0.000 1.279 2 N CA 0.441 53.473 53.050 -0.031 0.000 0.896 2 N CB 0.551 39.020 38.487 -0.029 0.000 1.118 2 N HN 0.792 nan 8.380 nan 0.000 0.438 3 A N 1.234 124.052 122.820 -0.004 0.000 2.216 3 A HA -0.146 4.169 4.320 -0.007 0.000 0.214 3 A C 1.236 178.836 177.584 0.027 0.000 1.160 3 A CA 0.762 52.818 52.037 0.032 0.000 0.725 3 A CB -0.498 18.527 19.000 0.043 0.000 0.784 3 A HN 0.750 nan 8.150 nan 0.000 0.472 4 N N 0.108 118.798 118.700 -0.016 0.000 2.398 4 N HA -0.065 4.671 4.740 -0.007 0.000 0.188 4 N C 1.034 176.494 175.510 -0.082 0.000 1.122 4 N CA 0.736 53.773 53.050 -0.020 0.000 0.866 4 N CB -0.303 38.171 38.487 -0.021 0.000 0.970 4 N HN 0.582 nan 8.380 nan 0.000 0.462 5 K N 0.393 120.675 120.400 -0.197 0.000 2.074 5 K HA -0.213 4.103 4.320 -0.007 0.000 0.209 5 K C 0.756 177.118 176.600 -0.397 0.000 1.048 5 K CA 1.539 57.598 56.287 -0.380 0.000 0.926 5 K CB -0.173 31.932 32.500 -0.659 0.000 0.713 5 K HN 0.183 nan 8.250 nan 0.000 0.444 6 Y N 0.267 120.566 120.300 -0.001 0.000 2.365 6 Y HA -0.001 4.544 4.550 -0.007 0.000 0.293 6 Y C 2.188 178.086 175.900 -0.003 0.000 1.119 6 Y CA 0.830 58.929 58.100 -0.001 0.000 1.203 6 Y CB -0.397 38.062 38.460 -0.002 0.000 1.026 6 Y HN 0.249 nan 8.280 nan 0.000 0.549 7 N N 0.905 119.668 118.700 0.105 0.000 2.270 7 N HA -0.144 4.592 4.740 -0.007 0.000 0.181 7 N C 1.370 176.892 175.510 0.021 0.000 1.016 7 N CA 0.910 53.992 53.050 0.054 0.000 0.870 7 N CB 0.138 38.647 38.487 0.037 0.000 0.979 7 N HN 0.374 nan 8.380 nan 0.000 0.431 8 K N 0.652 121.049 120.400 -0.006 0.000 2.002 8 K HA -0.063 4.253 4.320 -0.007 0.000 0.209 8 K C 2.213 178.811 176.600 -0.003 0.000 1.048 8 K CA 1.148 57.426 56.287 -0.016 0.000 0.930 8 K CB -0.104 32.372 32.500 -0.040 0.000 0.714 8 K HN 0.162 nan 8.250 nan 0.000 0.438 9 I N 1.481 122.050 120.570 -0.001 0.000 2.118 9 I HA -0.344 3.822 4.170 -0.007 0.000 0.241 9 I C 2.620 178.764 176.117 0.045 0.000 1.070 9 I CA 1.420 62.735 61.300 0.026 0.000 1.327 9 I CB -0.569 37.461 38.000 0.050 0.000 1.034 9 I HN 0.189 nan 8.210 nan 0.000 0.405 10 A N 0.907 123.761 122.820 0.056 0.000 1.892 10 A HA -0.290 4.026 4.320 -0.007 0.000 0.218 10 A C 2.056 179.658 177.584 0.030 0.000 1.188 10 A CA 2.650 54.717 52.037 0.050 0.000 0.631 10 A CB -1.119 17.906 19.000 0.041 0.000 0.822 10 A HN 0.493 nan 8.150 nan 0.000 0.447 11 N N -0.528 118.184 118.700 0.019 0.000 2.120 11 N HA -0.122 4.613 4.740 -0.007 0.000 0.188 11 N C 1.761 177.275 175.510 0.008 0.000 1.024 11 N CA 1.537 54.592 53.050 0.009 0.000 0.852 11 N CB -0.185 38.304 38.487 0.003 0.000 1.003 11 N HN 0.656 nan 8.380 nan 0.000 0.424 12 E N 0.366 120.573 120.200 0.011 0.000 2.077 12 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 12 E C 1.877 178.487 176.600 0.016 0.000 0.989 12 E CA 0.723 57.129 56.400 0.009 0.000 0.800 12 E CB -0.076 29.629 29.700 0.009 0.000 0.746 12 E HN 0.339 nan 8.360 nan 0.000 0.452 13 L N 0.780 122.021 121.223 0.030 0.000 1.989 13 L HA -0.222 4.114 4.340 -0.007 0.000 0.211 13 L C 2.394 179.276 176.870 0.020 0.000 1.071 13 L CA 0.665 55.530 54.840 0.042 0.000 0.749 13 L CB -0.449 41.653 42.059 0.072 0.000 0.890 13 L HN 0.212 nan 8.230 nan 0.000 0.431 14 I N 0.215 120.795 120.570 0.017 0.000 2.208 14 I HA -0.315 3.851 4.170 -0.007 0.000 0.245 14 I C 2.521 178.630 176.117 -0.013 0.000 1.097 14 I CA 1.545 62.846 61.300 0.002 0.000 1.363 14 I CB -1.226 36.775 38.000 0.003 0.000 1.051 14 I HN 0.336 nan 8.210 nan 0.000 0.413 15 K N 1.025 121.420 120.400 -0.010 0.000 2.097 15 K HA -0.136 4.180 4.320 -0.007 0.000 0.206 15 K C 2.166 178.750 176.600 -0.026 0.000 1.049 15 K CA 1.323 57.600 56.287 -0.016 0.000 0.933 15 K CB -0.038 32.456 32.500 -0.011 0.000 0.717 15 K HN 0.254 nan 8.250 nan 0.000 0.442 16 I N 0.583 121.137 120.570 -0.026 0.000 2.353 16 I HA -0.213 3.953 4.170 -0.007 0.000 0.248 16 I C 2.076 178.141 176.117 -0.085 0.000 1.119 16 I CA 0.843 62.119 61.300 -0.041 0.000 1.417 16 I CB -0.071 37.917 38.000 -0.021 0.000 1.078 16 I HN 0.129 nan 8.210 nan 0.000 0.421 17 I N 0.415 120.922 120.570 -0.104 0.000 2.286 17 I HA 0.009 4.175 4.170 -0.007 0.000 0.245 17 I C 0.940 176.986 176.117 -0.118 0.000 1.104 17 I CA 0.727 61.922 61.300 -0.175 0.000 1.397 17 I CB -0.469 37.432 38.000 -0.165 0.000 1.072 17 I HN 0.369 nan 8.210 nan 0.000 0.417 18 G N 1.448 110.205 108.800 -0.071 0.000 3.367 18 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.686 18 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.686 18 G C 0.264 175.142 174.900 -0.036 0.000 1.146 18 G CA -0.083 44.986 45.100 -0.051 0.000 0.913 18 G HN 0.319 nan 8.290 nan 0.000 0.554 19 E N 1.010 121.196 120.200 -0.023 0.000 2.085 19 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 19 E C 1.883 178.477 176.600 -0.011 0.000 0.994 19 E CA 1.765 58.157 56.400 -0.014 0.000 0.801 19 E CB 0.053 29.747 29.700 -0.011 0.000 0.743 19 E HN 0.616 nan 8.360 nan 0.000 0.453 20 D N -0.473 119.919 120.400 -0.013 0.000 2.328 20 D HA -0.088 4.548 4.640 -0.007 0.000 0.226 20 D C 1.080 177.373 176.300 -0.011 0.000 1.066 20 D CA 0.120 54.115 54.000 -0.009 0.000 0.861 20 D CB -0.390 40.405 40.800 -0.008 0.000 0.912 20 D HN 0.042 nan 8.370 nan 0.000 0.521 21 N N 0.080 118.768 118.700 -0.020 0.000 2.336 21 N HA 0.107 4.843 4.740 -0.007 0.000 0.189 21 N C -0.353 175.151 175.510 -0.009 0.000 1.113 21 N CA -0.075 52.959 53.050 -0.026 0.000 0.858 21 N CB 0.023 38.476 38.487 -0.057 0.000 0.970 21 N HN 0.240 nan 8.380 nan 0.000 0.471 22 I N 1.010 121.582 120.570 0.003 0.000 2.321 22 I HA 0.183 4.349 4.170 -0.007 0.000 0.291 22 I C 1.117 177.254 176.117 0.034 0.000 0.998 22 I CA -0.419 60.896 61.300 0.025 0.000 1.227 22 I CB 1.512 39.528 38.000 0.026 0.000 1.368 22 I HN -0.015 nan 8.210 nan 0.000 0.466 23 I N 3.766 124.366 120.570 0.049 0.000 2.296 23 I HA -0.034 4.132 4.170 -0.007 0.000 0.242 23 I C 0.772 176.920 176.117 0.052 0.000 1.087 23 I CA 0.741 62.069 61.300 0.048 0.000 1.393 23 I CB 0.014 38.047 38.000 0.055 0.000 1.093 23 I HN 0.716 nan 8.210 nan 0.000 0.421 24 S N -0.338 115.403 115.700 0.068 0.000 2.611 24 S HA 0.677 5.143 4.470 -0.007 0.000 0.268 24 S C -0.995 173.669 174.600 0.106 0.000 1.156 24 S CA -0.914 57.333 58.200 0.077 0.000 0.817 24 S CB 2.016 65.257 63.200 0.068 0.000 1.122 24 S HN 0.053 nan 8.310 nan 0.000 0.466 25 I N 0.634 121.288 120.570 0.140 0.000 2.656 25 I HA 0.739 4.905 4.170 -0.007 0.000 0.292 25 I C -0.149 176.131 176.117 0.271 0.000 1.144 25 I CA -0.309 61.113 61.300 0.203 0.000 1.038 25 I CB 2.378 40.518 38.000 0.234 0.000 1.244 25 I HN 0.885 nan 8.210 nan 0.000 0.420 26 T N 2.442 117.118 114.554 0.203 0.000 2.598 26 T HA 0.593 4.939 4.350 -0.007 0.000 0.289 26 T C -1.884 172.777 174.700 -0.066 0.000 1.056 26 T CA -0.379 61.744 62.100 0.038 0.000 1.088 26 T CB 1.347 70.174 68.868 -0.069 0.000 1.519 26 T HN 0.844 nan 8.240 nan 0.000 0.488 27 H N -1.161 117.714 119.070 -0.325 0.000 3.014 27 H HA 0.630 5.183 4.556 -0.006 0.000 0.337 27 H C -0.557 174.662 175.328 -0.182 0.000 1.320 27 H CA -0.597 55.300 56.048 -0.251 0.000 1.128 27 H CB 0.675 30.214 29.762 -0.371 0.000 1.862 27 H HN 1.026 nan 8.280 nan 0.000 0.536 28 C N -0.036 119.228 119.300 -0.059 0.000 3.319 28 C HA 0.874 5.329 4.460 -0.007 0.000 0.344 28 C C 2.115 177.161 174.990 0.094 0.000 3.068 28 C CA 0.123 59.092 59.018 -0.081 0.000 1.790 28 C CB 0.441 28.149 27.740 -0.053 0.000 3.186 28 C HN 0.970 nan 8.230 nan 0.000 0.483 29 A N 0.060 122.905 122.820 0.042 0.000 2.014 29 A HA 0.125 4.441 4.320 -0.007 0.000 0.218 29 A C 1.907 179.525 177.584 0.058 0.000 1.163 29 A CA 2.463 54.535 52.037 0.058 0.000 0.652 29 A CB -1.103 17.909 19.000 0.021 0.000 0.808 29 A HN 1.329 nan 8.150 nan 0.000 0.449 30 T N -4.569 110.017 114.554 0.053 0.000 3.009 30 T HA 0.342 4.688 4.350 -0.007 0.000 0.267 30 T C 0.522 175.255 174.700 0.054 0.000 0.942 30 T CA -0.426 61.701 62.100 0.045 0.000 0.883 30 T CB 0.199 69.089 68.868 0.037 0.000 1.192 30 T HN 0.346 nan 8.240 nan 0.000 0.524 31 R N 0.610 121.150 120.500 0.066 0.000 2.599 31 R HA 0.684 5.020 4.340 -0.007 0.000 0.295 31 R C -1.655 174.704 176.300 0.099 0.000 0.963 31 R CA -1.004 55.139 56.100 0.073 0.000 0.883 31 R CB 2.028 32.367 30.300 0.065 0.000 1.171 31 R HN 0.070 nan 8.270 nan 0.000 0.450 32 L N 2.821 124.111 121.223 0.112 0.000 2.313 32 L HA 0.271 4.606 4.340 -0.007 0.000 0.282 32 L C -0.420 176.536 176.870 0.144 0.000 1.092 32 L CA 0.309 55.241 54.840 0.152 0.000 0.831 32 L CB 0.390 42.547 42.059 0.164 0.000 1.159 32 L HN 0.450 nan 8.230 nan 0.000 0.442 33 R N 4.130 124.712 120.500 0.137 0.000 2.337 33 R HA 0.568 4.903 4.340 -0.007 0.000 0.319 33 R C -1.364 175.027 176.300 0.152 0.000 0.954 33 R CA -0.637 55.534 56.100 0.119 0.000 0.840 33 R CB 1.566 31.900 30.300 0.056 0.000 1.164 33 R HN 0.415 nan 8.270 nan 0.000 0.472 34 V N 4.824 124.858 119.914 0.199 0.000 2.357 34 V HA 0.308 4.423 4.120 -0.007 0.000 0.284 34 V C 0.242 176.458 176.094 0.204 0.000 1.018 34 V CA -0.777 61.644 62.300 0.202 0.000 0.841 34 V CB 1.507 33.466 31.823 0.226 0.000 0.991 34 V HN 0.680 nan 8.190 nan 0.000 0.437 35 M N 6.038 125.727 119.600 0.149 0.000 2.194 35 M HA 0.320 4.796 4.480 -0.007 0.000 0.347 35 M C -0.252 176.134 176.300 0.143 0.000 1.439 35 M CA 0.120 55.506 55.300 0.143 0.000 1.131 35 M CB 0.893 33.550 32.600 0.096 0.000 1.733 35 M HN 0.618 nan 8.290 nan 0.000 0.467 36 V N 2.218 122.245 119.914 0.187 0.000 2.769 36 V HA 0.499 4.615 4.120 -0.007 0.000 0.312 36 V C 0.942 177.096 176.094 0.100 0.000 1.058 36 V CA -0.907 61.463 62.300 0.118 0.000 0.952 36 V CB 1.883 33.752 31.823 0.077 0.000 1.019 36 V HN 0.819 nan 8.190 nan 0.000 0.445 37 K N 0.666 121.091 120.400 0.043 0.000 2.062 37 K HA 0.040 4.356 4.320 -0.007 0.000 0.205 37 K C 0.073 176.679 176.600 0.011 0.000 1.051 37 K CA 1.692 57.998 56.287 0.031 0.000 0.941 37 K CB 0.059 32.566 32.500 0.012 0.000 0.719 37 K HN 0.855 nan 8.250 nan 0.000 0.440 38 D N -0.369 120.011 120.400 -0.033 0.000 2.336 38 D HA 0.076 4.712 4.640 -0.007 0.000 0.248 38 D C 0.349 176.549 176.300 -0.166 0.000 1.326 38 D CA -0.471 53.481 54.000 -0.080 0.000 0.973 38 D CB 0.963 41.726 40.800 -0.063 0.000 1.255 38 D HN -0.023 nan 8.370 nan 0.000 0.558 39 R N 2.567 122.889 120.500 -0.296 0.000 2.152 39 R HA -0.049 4.287 4.340 -0.007 0.000 0.232 39 R C 0.864 176.994 176.300 -0.283 0.000 1.117 39 R CA 1.480 57.309 56.100 -0.452 0.000 0.981 39 R CB -0.443 29.144 30.300 -1.189 0.000 0.870 39 R HN 0.340 nan 8.270 nan 0.000 0.451 40 E N 0.722 120.798 120.200 -0.207 0.000 2.516 40 E HA -0.001 4.345 4.350 -0.007 0.000 0.199 40 E C 1.080 177.623 176.600 -0.095 0.000 1.069 40 E CA 0.940 57.263 56.400 -0.128 0.000 0.876 40 E CB -0.023 29.622 29.700 -0.090 0.000 0.843 40 E HN 0.734 nan 8.360 nan 0.000 0.530 41 I N -2.390 118.114 120.570 -0.110 0.000 3.976 41 I HA 0.241 4.407 4.170 -0.007 0.000 0.337 41 I C 0.260 176.313 176.117 -0.107 0.000 1.359 41 I CA -0.277 60.970 61.300 -0.089 0.000 1.098 41 I CB 0.381 38.334 38.000 -0.078 0.000 1.027 41 I HN -0.152 nan 8.210 nan 0.000 0.394 42 I N 2.903 123.385 120.570 -0.147 0.000 2.325 42 I HA 0.175 4.341 4.170 -0.007 0.000 0.291 42 I C -0.004 176.071 176.117 -0.071 0.000 1.019 42 I CA -0.276 60.913 61.300 -0.184 0.000 1.302 42 I CB 0.727 38.464 38.000 -0.439 0.000 1.401 42 I HN 0.124 nan 8.210 nan 0.000 0.485 43 N N 5.960 124.635 118.700 -0.041 0.000 2.448 43 N HA 0.019 4.754 4.740 -0.007 0.000 0.250 43 N C 0.520 176.060 175.510 0.050 0.000 1.136 43 N CA 0.018 53.069 53.050 0.002 0.000 0.953 43 N CB 0.539 39.022 38.487 -0.007 0.000 1.251 43 N HN 0.420 nan 8.380 nan 0.000 0.502 44 D N 2.426 122.881 120.400 0.092 0.000 2.149 44 D HA -0.149 4.487 4.640 -0.007 0.000 0.198 44 D C 1.313 177.656 176.300 0.072 0.000 0.990 44 D CA 1.197 55.282 54.000 0.142 0.000 0.839 44 D CB 0.380 41.247 40.800 0.112 0.000 0.948 44 D HN 0.446 nan 8.370 nan 0.000 0.460 45 K N 0.807 121.230 120.400 0.039 0.000 2.147 45 K HA -0.073 4.243 4.320 -0.007 0.000 0.205 45 K C 2.011 178.623 176.600 0.018 0.000 1.049 45 K CA 0.731 57.028 56.287 0.018 0.000 0.936 45 K CB -0.218 32.288 32.500 0.010 0.000 0.722 45 K HN 0.178 nan 8.250 nan 0.000 0.446 46 K N 0.407 120.821 120.400 0.023 0.000 2.103 46 K HA -0.015 4.301 4.320 -0.007 0.000 0.204 46 K C 2.033 178.651 176.600 0.031 0.000 1.052 46 K CA 0.519 56.817 56.287 0.019 0.000 0.945 46 K CB 0.073 32.579 32.500 0.011 0.000 0.722 46 K HN -0.155 nan 8.250 nan 0.000 0.443 47 V N 1.712 121.661 119.914 0.058 0.000 2.343 47 V HA -0.251 3.865 4.120 -0.007 0.000 0.247 47 V C 1.827 177.953 176.094 0.053 0.000 1.051 47 V CA 1.801 64.152 62.300 0.084 0.000 1.036 47 V CB -0.390 31.545 31.823 0.187 0.000 0.654 47 V HN 0.340 nan 8.190 nan 0.000 0.451 48 E N -0.122 120.096 120.200 0.030 0.000 2.204 48 E HA -0.205 4.140 4.350 -0.007 0.000 0.195 48 E C 2.106 178.706 176.600 -0.000 0.000 0.990 48 E CA 0.867 57.266 56.400 -0.002 0.000 0.821 48 E CB -0.100 29.588 29.700 -0.020 0.000 0.750 48 E HN 0.580 nan 8.360 nan 0.000 0.477 49 K N 0.490 120.893 120.400 0.006 0.000 2.432 49 K HA 0.039 4.355 4.320 -0.007 0.000 0.196 49 K C 0.270 176.873 176.600 0.004 0.000 1.038 49 K CA -0.024 56.265 56.287 0.002 0.000 0.986 49 K CB 0.451 32.953 32.500 0.002 0.000 0.782 49 K HN -0.084 nan 8.250 nan 0.000 0.485 50 V N 2.750 122.671 119.914 0.012 0.000 2.655 50 V HA -0.079 4.037 4.120 -0.007 0.000 0.300 50 V C 0.342 176.441 176.094 0.008 0.000 1.044 50 V CA -0.450 61.858 62.300 0.013 0.000 1.095 50 V CB 0.539 32.378 31.823 0.027 0.000 0.952 50 V HN 0.262 nan 8.190 nan 0.000 0.485 51 D N 4.341 124.740 120.400 -0.002 0.000 2.648 51 D HA -0.056 4.580 4.640 -0.007 0.000 0.229 51 D C 0.950 177.255 176.300 0.009 0.000 1.119 51 D CA 0.845 54.840 54.000 -0.008 0.000 0.850 51 D CB 0.366 41.146 40.800 -0.033 0.000 1.169 51 D HN 0.703 nan 8.370 nan 0.000 0.489 52 E N 0.505 120.713 120.200 0.013 0.000 4.071 52 E HA -0.173 4.172 4.350 -0.007 0.000 0.355 52 E C -0.236 176.383 176.600 0.033 0.000 0.653 52 E CA 0.604 57.025 56.400 0.034 0.000 1.298 52 E CB -1.715 28.026 29.700 0.068 0.000 1.712 52 E HN 0.307 nan 8.360 nan 0.000 0.416 53 V N 2.237 122.165 119.914 0.023 0.000 2.439 53 V HA 0.033 4.149 4.120 -0.007 0.000 0.271 53 V C 1.678 177.770 176.094 -0.005 0.000 1.040 53 V CA 0.746 63.056 62.300 0.016 0.000 1.002 53 V CB 1.120 32.954 31.823 0.018 0.000 1.000 53 V HN 0.124 nan 8.190 nan 0.000 0.477 54 K N 3.317 123.710 120.400 -0.011 0.000 2.211 54 K HA 0.321 4.636 4.320 -0.007 0.000 0.201 54 K C 0.895 177.456 176.600 -0.065 0.000 1.052 54 K CA 0.836 57.109 56.287 -0.023 0.000 0.973 54 K CB 0.399 32.895 32.500 -0.007 0.000 0.766 54 K HN 0.858 nan 8.250 nan 0.000 0.466 55 G N 0.175 108.913 108.800 -0.103 0.000 2.495 55 G HA2 0.418 4.373 3.960 -0.007 0.000 0.294 55 G HA3 0.418 4.373 3.960 -0.007 0.000 0.294 55 G C -1.761 172.985 174.900 -0.256 0.000 1.397 55 G CA -0.558 44.414 45.100 -0.213 0.000 0.790 55 G HN -0.007 nan 8.290 nan 0.000 0.486 56 V N -2.963 116.699 119.914 -0.421 0.000 2.971 56 V HA 0.961 5.077 4.120 -0.007 0.000 0.309 56 V C -1.472 174.264 176.094 -0.597 0.000 1.130 56 V CA -1.209 60.850 62.300 -0.403 0.000 0.964 56 V CB 1.709 33.354 31.823 -0.296 0.000 1.029 56 V HN 0.822 nan 8.190 nan 0.000 0.427 57 F N 2.720 122.525 119.950 -0.242 0.000 2.619 57 F HA 0.741 5.267 4.527 -0.003 0.000 0.308 57 F C -0.919 174.772 175.800 -0.181 0.000 1.097 57 F CA -0.892 57.015 58.000 -0.155 0.000 0.953 57 F CB 2.301 41.241 39.000 -0.100 0.000 1.287 57 F HN 0.738 nan 8.300 nan 0.000 0.446 58 F N 1.937 121.914 119.950 0.045 0.000 2.467 58 F HA 0.712 5.236 4.527 -0.004 0.000 0.336 58 F C -0.476 175.358 175.800 0.057 0.000 1.123 58 F CA -0.263 57.760 58.000 0.037 0.000 0.964 58 F CB 1.495 40.567 39.000 0.120 0.000 1.136 58 F HN 0.420 nan 8.300 nan 0.000 0.447 59 T N 3.232 117.366 114.554 -0.700 0.000 2.982 59 T HA 0.401 4.747 4.350 -0.007 0.000 0.321 59 T C -0.494 173.807 174.700 -0.666 0.000 1.229 59 T CA -0.093 61.658 62.100 -0.582 0.000 1.044 59 T CB 1.109 69.807 68.868 -0.282 0.000 1.184 59 T HN 0.784 nan 8.240 nan 0.000 0.477 60 S N 2.027 117.442 115.700 -0.474 0.000 3.614 60 S HA -0.157 4.309 4.470 -0.007 0.000 0.360 60 S C 1.385 175.830 174.600 -0.259 0.000 1.023 60 S CA 1.606 59.644 58.200 -0.270 0.000 1.114 60 S CB -1.803 61.291 63.200 -0.177 0.000 0.907 60 S HN 2.247 nan 8.310 nan 0.000 0.470 61 G N -0.342 108.237 108.800 -0.369 0.000 2.234 61 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.260 61 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.260 61 G C -0.229 174.671 174.900 -0.001 0.000 0.987 61 G CA 0.583 45.658 45.100 -0.042 0.000 0.625 61 G HN 0.681 nan 8.290 nan 0.000 0.532 62 Q N -0.347 119.304 119.800 -0.250 0.000 2.314 62 Q HA 0.515 4.851 4.340 -0.007 0.000 0.259 62 Q C -1.024 175.029 176.000 0.088 0.000 0.951 62 Q CA -0.838 54.950 55.803 -0.025 0.000 0.909 62 Q CB 1.388 30.087 28.738 -0.066 0.000 1.236 62 Q HN 0.336 nan 8.270 nan 0.000 0.444 63 Y N 3.166 123.615 120.300 0.248 0.000 2.452 63 Y HA 0.100 4.645 4.550 -0.008 0.000 0.348 63 Y C -0.477 175.530 175.900 0.179 0.000 0.985 63 Y CA 0.001 58.290 58.100 0.315 0.000 1.214 63 Y CB 0.621 39.254 38.460 0.290 0.000 1.136 63 Y HN 0.467 nan 8.280 nan 0.000 0.523 64 Q N 6.414 126.169 119.800 -0.075 0.000 2.307 64 Q HA 0.483 4.819 4.340 -0.007 0.000 0.262 64 Q C -1.327 174.646 176.000 -0.046 0.000 0.961 64 Q CA -0.832 54.979 55.803 0.014 0.000 0.882 64 Q CB 2.250 31.020 28.738 0.054 0.000 1.264 64 Q HN 0.627 nan 8.270 nan 0.000 0.446 65 I N 3.310 123.907 120.570 0.044 0.000 2.355 65 I HA 0.287 4.453 4.170 -0.007 0.000 0.288 65 I C -0.411 175.731 176.117 0.042 0.000 0.999 65 I CA -0.315 61.006 61.300 0.036 0.000 1.163 65 I CB 1.239 39.304 38.000 0.109 0.000 1.316 65 I HN 0.480 nan 8.210 nan 0.000 0.454 66 I N 6.956 127.533 120.570 0.011 0.000 2.379 66 I HA 0.142 4.308 4.170 -0.007 0.000 0.290 66 I C 0.755 176.890 176.117 0.030 0.000 1.063 66 I CA 0.139 61.455 61.300 0.028 0.000 1.351 66 I CB 0.559 38.569 38.000 0.017 0.000 1.410 66 I HN 0.643 nan 8.210 nan 0.000 0.505 67 L N 5.462 126.712 121.223 0.044 0.000 2.642 67 L HA 0.442 4.778 4.340 -0.007 0.000 0.233 67 L C 0.959 177.855 176.870 0.043 0.000 1.077 67 L CA 0.052 54.922 54.840 0.050 0.000 0.879 67 L CB 0.201 42.298 42.059 0.063 0.000 1.151 67 L HN 0.928 nan 8.230 nan 0.000 0.495 68 G N 0.654 109.476 108.800 0.036 0.000 2.662 68 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.686 68 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.686 68 G C -0.062 174.851 174.900 0.021 0.000 1.271 68 G CA -0.487 44.631 45.100 0.030 0.000 0.816 68 G HN 0.153 nan 8.290 nan 0.000 0.608 69 T N -0.605 113.958 114.554 0.016 0.000 2.906 69 T HA 0.533 4.878 4.350 -0.007 0.000 0.320 69 T C 2.116 176.810 174.700 -0.011 0.000 1.088 69 T CA 1.511 63.614 62.100 0.005 0.000 1.120 69 T CB 1.236 70.109 68.868 0.007 0.000 1.000 69 T HN 2.763 nan 8.240 nan 0.000 0.550 70 G N 2.321 111.100 108.800 -0.035 0.000 3.246 70 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.227 70 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.227 70 G C 1.030 175.857 174.900 -0.123 0.000 1.291 70 G CA 0.496 45.554 45.100 -0.070 0.000 0.900 70 G HN 0.722 nan 8.290 nan 0.000 0.538 71 I N 1.305 121.835 120.570 -0.065 0.000 2.286 71 I HA -0.095 4.070 4.170 -0.007 0.000 0.248 71 I C 2.954 179.026 176.117 -0.075 0.000 1.115 71 I CA 1.776 63.045 61.300 -0.051 0.000 1.392 71 I CB -1.578 36.486 38.000 0.107 0.000 1.065 71 I HN 0.318 nan 8.210 nan 0.000 0.418 72 V N 2.096 121.978 119.914 -0.053 0.000 2.332 72 V HA -0.269 3.847 4.120 -0.007 0.000 0.248 72 V C 2.266 178.248 176.094 -0.188 0.000 1.055 72 V CA 2.042 64.302 62.300 -0.068 0.000 1.038 72 V CB -0.471 31.333 31.823 -0.031 0.000 0.651 72 V HN 0.459 nan 8.190 nan 0.000 0.450 73 N N -0.040 118.509 118.700 -0.253 0.000 2.188 73 N HA -0.156 4.580 4.740 -0.007 0.000 0.184 73 N C 1.759 177.162 175.510 -0.178 0.000 1.018 73 N CA 1.510 54.384 53.050 -0.293 0.000 0.858 73 N CB -0.206 38.162 38.487 -0.198 0.000 0.989 73 N HN 0.563 nan 8.380 nan 0.000 0.426 74 K N 0.730 120.968 120.400 -0.271 0.000 2.103 74 K HA 0.015 4.331 4.320 -0.007 0.000 0.204 74 K C 2.103 178.589 176.600 -0.190 0.000 1.052 74 K CA 0.596 56.651 56.287 -0.387 0.000 0.945 74 K CB 0.064 31.950 32.500 -1.024 0.000 0.722 74 K HN -0.048 nan 8.250 nan 0.000 0.443 75 V N 0.431 120.297 119.914 -0.080 0.000 2.453 75 V HA -0.222 3.894 4.120 -0.007 0.000 0.247 75 V C 1.949 178.075 176.094 0.055 0.000 1.048 75 V CA 1.364 63.706 62.300 0.071 0.000 1.049 75 V CB -0.490 31.407 31.823 0.122 0.000 0.672 75 V HN 0.246 nan 8.190 nan 0.000 0.457 76 Y N 1.655 121.891 120.300 -0.106 0.000 2.181 76 Y HA -0.228 4.318 4.550 -0.007 0.000 0.288 76 Y C 2.409 178.282 175.900 -0.046 0.000 1.146 76 Y CA 1.425 59.474 58.100 -0.085 0.000 1.164 76 Y CB -0.545 37.782 38.460 -0.223 0.000 0.982 76 Y HN 0.163 nan 8.280 nan 0.000 0.515 77 A N 0.043 122.817 122.820 -0.076 0.000 1.972 77 A HA -0.164 4.152 4.320 -0.007 0.000 0.219 77 A C 2.083 179.604 177.584 -0.105 0.000 1.169 77 A CA 1.813 53.790 52.037 -0.101 0.000 0.635 77 A CB -0.469 18.505 19.000 -0.044 0.000 0.810 77 A HN 0.508 nan 8.150 nan 0.000 0.446 78 E N -0.138 120.023 120.200 -0.065 0.000 2.028 78 E HA -0.092 4.253 4.350 -0.007 0.000 0.190 78 E C 2.231 178.783 176.600 -0.080 0.000 0.984 78 E CA 1.286 57.664 56.400 -0.037 0.000 0.800 78 E CB -0.844 28.870 29.700 0.025 0.000 0.758 78 E HN 0.364 nan 8.360 nan 0.000 0.448 79 V N 1.892 121.737 119.914 -0.116 0.000 2.392 79 V HA -0.247 3.869 4.120 -0.007 0.000 0.249 79 V C 2.164 178.139 176.094 -0.197 0.000 1.059 79 V CA 1.776 63.995 62.300 -0.136 0.000 1.051 79 V CB -0.558 31.182 31.823 -0.139 0.000 0.658 79 V HN 0.273 nan 8.190 nan 0.000 0.455 80 E N -0.096 119.911 120.200 -0.321 0.000 2.273 80 E HA -0.261 4.085 4.350 -0.007 0.000 0.198 80 E C 2.046 178.568 176.600 -0.130 0.000 1.002 80 E CA 1.230 57.466 56.400 -0.273 0.000 0.828 80 E CB -0.067 29.458 29.700 -0.291 0.000 0.747 80 E HN 0.649 nan 8.360 nan 0.000 0.491 81 K N -0.509 119.833 120.400 -0.096 0.000 2.356 81 K HA 0.123 4.439 4.320 -0.007 0.000 0.195 81 K C 1.716 178.290 176.600 -0.043 0.000 1.037 81 K CA 0.227 56.481 56.287 -0.055 0.000 1.014 81 K CB 0.223 32.700 32.500 -0.039 0.000 0.815 81 K HN 0.069 nan 8.250 nan 0.000 0.507 82 M N 0.041 119.611 119.600 -0.050 0.000 2.557 82 M HA 0.002 4.478 4.480 -0.007 0.000 0.259 82 M C 1.066 177.350 176.300 -0.027 0.000 1.086 82 M CA 1.231 56.511 55.300 -0.034 0.000 1.096 82 M CB 0.067 32.648 32.600 -0.033 0.000 1.424 82 M HN 0.532 nan 8.290 nan 0.000 0.488 83 G N 0.234 109.014 108.800 -0.032 0.000 2.195 83 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.246 83 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.246 83 G C -0.022 174.869 174.900 -0.014 0.000 0.984 83 G CA -0.319 44.769 45.100 -0.021 0.000 0.633 83 G HN 0.273 nan 8.290 nan 0.000 0.525 84 L N 0.461 121.674 121.223 -0.016 0.000 2.476 84 L HA 0.395 4.731 4.340 -0.007 0.000 0.264 84 L C 1.250 178.123 176.870 0.006 0.000 1.224 84 L CA 0.078 54.917 54.840 -0.001 0.000 0.821 84 L CB 0.271 42.332 42.059 0.004 0.000 1.101 84 L HN 0.207 nan 8.230 nan 0.000 0.488 85 K N 0.964 121.377 120.400 0.022 0.000 2.245 85 K HA 0.099 4.414 4.320 -0.007 0.000 0.281 85 K C -0.539 176.096 176.600 0.059 0.000 1.079 85 K CA -0.066 56.242 56.287 0.035 0.000 1.000 85 K CB -0.349 32.173 32.500 0.037 0.000 1.038 85 K HN 0.820 nan 8.250 nan 0.000 0.430 86 T N 0.899 115.488 114.554 0.058 0.000 2.902 86 T HA 0.353 4.699 4.350 -0.007 0.000 0.283 86 T C 0.952 175.749 174.700 0.162 0.000 1.009 86 T CA -0.941 61.235 62.100 0.126 0.000 1.051 86 T CB 1.310 70.178 68.868 0.000 0.000 0.999 86 T HN 0.476 nan 8.240 nan 0.000 0.474 87 L N 1.481 122.840 121.223 0.227 0.000 2.624 87 L HA 0.151 4.487 4.340 -0.007 0.000 0.222 87 L C 2.867 179.812 176.870 0.126 0.000 1.046 87 L CA 0.155 55.074 54.840 0.133 0.000 0.872 87 L CB -0.724 41.384 42.059 0.082 0.000 1.190 87 L HN 0.852 nan 8.230 nan 0.000 0.487 88 S N 1.245 117.033 115.700 0.147 0.000 2.426 88 S HA -0.345 4.121 4.470 -0.007 0.000 0.259 88 S C 1.295 175.957 174.600 0.103 0.000 1.096 88 S CA 1.783 60.007 58.200 0.039 0.000 1.219 88 S CB -0.369 62.756 63.200 -0.126 0.000 1.124 88 S HN 0.298 nan 8.310 nan 0.000 0.436 89 K N 2.034 122.554 120.400 0.200 0.000 1.985 89 K HA -0.008 4.308 4.320 -0.007 0.000 0.234 89 K C -0.370 176.277 176.600 0.078 0.000 1.140 89 K CA -0.076 56.288 56.287 0.128 0.000 1.141 89 K CB -0.022 32.554 32.500 0.127 0.000 1.165 89 K HN 0.139 nan 8.250 nan 0.000 0.301 90 K N 2.514 122.944 120.400 0.051 0.000 2.469 90 K HA -0.044 4.272 4.320 -0.007 0.000 0.274 90 K C -0.009 176.609 176.600 0.030 0.000 0.983 90 K CA 0.355 56.661 56.287 0.032 0.000 0.974 90 K CB 0.648 33.158 32.500 0.017 0.000 0.913 90 K HN 0.614 nan 8.250 nan 0.000 0.493 91 E N 1.449 121.664 120.200 0.024 0.000 2.343 91 E HA -0.023 4.323 4.350 -0.007 0.000 0.269 91 E C -0.235 176.374 176.600 0.016 0.000 1.047 91 E CA -0.321 56.092 56.400 0.021 0.000 0.874 91 E CB 0.791 30.503 29.700 0.019 0.000 1.033 91 E HN 0.271 nan 8.360 nan 0.000 0.409 92 Q N 2.622 122.431 119.800 0.014 0.000 2.859 92 Q HA -0.171 4.165 4.340 -0.007 0.000 0.364 92 Q C -0.837 175.168 176.000 0.009 0.000 1.067 92 Q CA 0.257 56.067 55.803 0.011 0.000 1.162 92 Q CB 0.302 29.046 28.738 0.010 0.000 1.023 92 Q HN 0.349 nan 8.270 nan 0.000 0.415 93 D N 4.215 124.620 120.400 0.008 0.000 2.425 93 D HA 0.023 4.659 4.640 -0.007 0.000 0.247 93 D C -0.220 176.084 176.300 0.005 0.000 1.147 93 D CA 0.368 54.371 54.000 0.006 0.000 0.879 93 D CB 0.649 41.452 40.800 0.005 0.000 1.179 93 D HN 0.390 nan 8.370 nan 0.000 0.456 94 E N 1.630 121.833 120.200 0.005 0.000 2.313 94 E HA 0.208 4.554 4.350 -0.007 0.000 0.272 94 E C 0.352 176.954 176.600 0.003 0.000 1.038 94 E CA -0.693 55.709 56.400 0.004 0.000 0.863 94 E CB 1.212 30.914 29.700 0.004 0.000 1.060 94 E HN 0.190 nan 8.360 nan 0.000 0.402 95 L N 0.000 121.225 121.223 0.003 0.000 2.949 95 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 95 L CA 0.000 54.841 54.840 0.002 0.000 0.813 95 L CB 0.000 42.060 42.059 0.002 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502